3-(benzylamino)-4-nitrobenzonitrile

• ChemBase ID: 43330
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: [N+](=O)(c1c(NCc2ccccc2)cc(C#N)cc1)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)NCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O2/c15-9-12-6-7-14(17(18)19)13(8-12)16-10-11-4-2-1-3-5-11/h1-8,16H,10H2
• InChIKey: XEWDDCRZWDDOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-4-nitrobenzonitrile
• IUPAC Traditional name: 3-(benzylamino)-4-nitrobenzonitrile
• Synonyms: 3-(Benzylamino)-4-nitrobenzenecarbonitrile

Database IDs

• MDL Number: MFCD12025891
• PubChem SID: 162048093
• PubChem CID: 40148078

CALCULATED PROPERTIES

• Molar Refractivity: 73.9107 cm^3
• Polarizability: 26.59174 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.23181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6165774
• LogD (pH = 7.4): 3.616577
• Log P: 3.6165774

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%